Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001782

Phytochemical name: Melezitose

Synonymous chemical names:
melizitose

External chemical identifiers:
CID:CID_92817, ChEMBL:CHEMBL386007, ChEBI:CHEBI:6731, ZINC:ZINC000006920403, FDASRS:T4T25QN29L, SureChEMBL:SCHEMBL131977, MolPort-002-507-408

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

InChIKey:
QWIZNVHXZXRPDR-WSCXOGSTSA-N

DeepSMILES:
OC[C@H]O[C@H]O[C@H][C@H]O)[C@H]O[C@@]5CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))CO))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, C[C@](O[C@H](C)OC)(C)OC

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA01067, MSBNK-RIKEN_ReSpect-PS119408, MSBNK-RIKEN_ReSpect-PS119407, MSBNK-RIKEN_ReSpect-PS078608, MSBNK-RIKEN_ReSpect-PS119411, MSBNK-RIKEN_NPDepo-NGA01068, MSBNK-RIKEN_NPDepo-NGA01066, MSBNK-RIKEN_ReSpect-PS078607, MSBNK-RIKEN-PR100903, MSBNK-RIKEN-PR100777, MSBNK-Osaka_Univ-OUF00350, MSBNK-BGC_Munich-RP023111, MSBNK-BGC_Munich-RP023103, MSBNK-BGC_Munich-RP023102, MSBNK-BGC_Munich-RP023101, MSBNK-RIKEN_NPDepo-NGA01065

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC2CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides, Polysaccharides

NP-Likeness score: 1.506

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Chemical structure download